(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 733401
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H23N3O4/c1-11-8-20-12(2)18(21-11)22-9-14(15(10-22)19(23)24)13-6-5-7-16(25-3)17(13)26-4/h5-8,14-15H,9-10H2,1-4H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: RQTJHJDTUBOCIB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8688488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1904594
• LogD (pH = 7.4): -1.7712004
• Log P: 1.2609335
• 摩尔折射率: 96.7892 cm^3
• 极化性: 36.86062 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.34
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5